[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid

C18H22BNO3 — CID 140861632

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C18H22BNO3/c1-13-8-9-16(14(2)10-13)12-17(19(22)23)20-18(21)11-15-6-4-3-5-7-15/h3-10,17,22-23H,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeySALMIPDLGBALHF-KRWDZBQOSA-N
MW311.19 g/mol
LogP1.59
Rot. Bonds6

About [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861632) has the molecular formula C18H22BNO3 and a molecular weight of 311.19 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861632
Molecular FormulaC18H22BNO3
Molecular Weight311.19 g/mol
Exact Mass311.17
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)c(C)c1
InChIInChI=1S/C18H22BNO3/c1-13-8-9-16(14(2)10-13)12-17(19(22)23)20-18(21)11-15-6-4-3-5-7-15/h3-10,17,22-23H,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeySALMIPDLGBALHF-KRWDZBQOSA-N
XLogP1.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861632) is [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)c(C)c1.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is SALMIPDLGBALHF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22BNO3/c1-13-8-9-16(14(2)10-13)12-17(19(22)23)20-18(21)11-15-6-4-3-5-7-15/h3-10,17,22-23H,11-12H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 311.19 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dimethylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).